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CHEMDIV-ZINC00263626

 MMsINC code: MMs00847965
Type: Neutral
Formula: C20H13N3O
SMILES:   o1c2c(nc1-c1ccc(cc1)-c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C20H13N3O/c1-2-6-16-15(5-1)21-19(22-16)13-9-11-14(12-10-13)20-23-17-7-3-4-8-18(17)24-20/h1-12H,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.344 g/mol  logS: -7.80591  SlogP: 5.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.36176e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10566  Sterimol/B3: 3.38912
  Sterimol/B4: 4.61003  Sterimol/L: 19.552 
 
 Surface and Volume Properties
  Accessible surface: 574.754  Positive charged surface: 308.704  Negative charged surface: 266.05  Volume: 299.75
  Hydrophobic surface: 499.047  Hydrophilic surface: 75.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.